Hydrogen solid in self-interaction-corrected local-spin-density approximation
β Scribed by A. Svane; O. Gunnarsson
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 316 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
The ab initio self-interaction-corrected (SIC) local-spin-density (LSD) approximation is discussed with emphasis on the ability to describe localized f -electron states in rare earth solids. Two methods for minimizing the SIC-LSD total energy functional are discussed, one using a unified Hamiltonian
The local-density functional (LDF) theory does not accurately predict the total energy and the orbital energy of an atom, because of the incomplete cancellation of the self-interaction in the Coulomb integral by that in the exchange integral. Recent investigations showed that the agreement of the to